3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-7-hydroxy-6-propyl-4H-chromen-4-one

• ChemBase ID: 181046
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)c2c(oc1CC)cc(c(c2)CCC)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1O)oc(c(c2=O)c1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C22H22O5/c1-3-5-13-10-15-19(12-16(13)23)27-17(4-2)21(22(15)24)14-6-7-18-20(11-14)26-9-8-25-18/h6-7,10-12,23H,3-5,8-9H2,1-2H3
• InChIKey: QARKTTBQZMQACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-7-hydroxy-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-7-hydroxy-6-propylchromen-4-one

Database IDs

• PubChem SID: 164236956
• PubChem CID: 5428915

CALCULATED PROPERTIES

• Acid pKa: 6.7136674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.648694
• LogD (pH = 7.4): 3.9205327
• Log P: 4.674289
• Molar Refractivity: 103.2648 cm^3
• Polarizability: 39.30987 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds